Structural Complex
Chemical ID: A1I9R
IUPAC Name: methyl (2R)-2-[4,5,13-trimethyl-7-[4-(propanoylamino)phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]butanoate
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: c1ccc(C2=NCc3nncn3-c3sccc32)cc1
InChI: InChI=1S/C14H10N4S/c1-2-4-10(5-3-1)13-11-6-7-19-14(11)18-9-16-17-12(18)8-15-13/h1-7,9H,8H2
InChI Key: KTBRVVZLLMZNOM-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C25 H29 N5 O3 S
Molecular weight: 479.594
Hydrogen Bond Acceptor: 8
Hydrogen Bond Donor: 1
Rotatable Bonds: 12
Heavy Atoms: 34
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 methyl (2~{R})-2-[4,5,13-trimethyl-7-[4-(propanoylamino)phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]butanoate
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C25H29N5O3S/c1-7-18(25(32)33-6)22-23-29-28-15(5)30(23)24-20(13(3)14(4)34-24)21(27-22)16-9-11-17(12-10-16)26-19(31)8-2/h9-12,18,22H,7-8H2,1-6H3,(H,26,31)/t18-,22-/m1/s1
InChIKey InChI 1.06 RAVLEGIYYNDFAK-XMSQKQJNSA-N
SMILES_CANONICAL CACTVS 3.385 CC[C@H]([C@H]1N=C(c2ccc(NC(=O)CC)cc2)c3c(C)c(C)sc3n4c(C)nnc14)C(=O)OC
SMILES CACTVS 3.385 CC[CH]([CH]1N=C(c2ccc(NC(=O)CC)cc2)c3c(C)c(C)sc3n4c(C)nnc14)C(=O)OC
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 CC[C@H](C1c2nnc(n2-c3c(c(c(s3)C)C)C(=N1)c4ccc(cc4)NC(=O)CC)C)C(=O)OC
SMILES OpenEye OEToolkits 2.0.7 CCC(C1c2nnc(n2-c3c(c(c(s3)C)C)C(=N1)c4ccc(cc4)NC(=O)CC)C)C(=O)OC
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